52120476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 13 18 22 11 12 14 13 15 16 7 18 22 9 10 13 29 11 30 31 12 32 33 34 35 36 37 18 38 39 17 40 41 20 42 43 19 44 45 21 46 47 48 49 50 51 52 53 23 24 25 26 54 27 55 28 56 28 57 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 2.181 4.8907 4.7861 5.7567 6.6227 3.9771 3.308 5.7567 4.8907 6.6227 4.8907 6.6227 5.7567 5.7567 6.6227 7.4888 7.4888 4.8907 7.4888 8.3548 8.3548 3.808 3.4013 3.989 2.4067 3.5823 2 2.5878 6.2936 4.6786 4.2801 7.2333 6.8348 4.2801 4.6786 6.8348 7.2333 5.9688 6.3673 6.4107 6.0121 7.0902 7.8873 7.7008 8.0993 7.2767 6.8782 8.6648 8.8917 8.0448 8.6648 8.8917 8.0448 4.6056 2.0423 3.9467 1.3834 -6.4283 3.4283 -2.5662 -0.0717 3.4283 -1.165 -1.9081 1.9283 1.4283 1.4283 0.4283 0.4283 2.9283 -1.0717 4.4283 2.9283 4.9283 -1.5717 5.9283 3.4283 6.4283 -2.7741 -3.6877 -4.4967 -3.7922 -5.4102 -4.7058 -5.5148 2.2383 2.0109 1.3207 1.3207 2.0109 0.536 -0.1543 -0.1543 0.536 -1.6543 -0.964 5.0109 4.3206 2.4534 2.4534 4.3457 5.036 6.5109 5.8206 2.8914 3.7383 3.9652 5.8914 6.7383 6.9652 -4.4319 -3.2906 -5.9118 -4.7706 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 23 23 24 25 26 27 18 22 7 18 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000003C400000000000000001C000001E02080000000D02C19A24320083000440AA02217210009200002C05001A8821B80ED80A66B281B7399F310064CE0198A9879CC8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-ethyl-piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-ethyl-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-<I>N</I>-ethylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-ethylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-ethyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-ethyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29ClN4O2/c1-3-5-12-26(4-2)21(27)17-10-13-25(14-11-17)15-19-23-24-20(28-19)16-6-8-18(22)9-7-16/h6-9,17H,3-5,10-15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IETIBKNILYSBQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.1979039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CC)C(=O)C1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CC)C(=O)C1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.1979039 28 0 0 0 0 0 0 0 1 -1